Exploring hydrogen and hydrogen-rich compounds by quantum Monte Carlo

Michele Casula (IMPMC)

Quantum Monte Carlo (QMC) offers a unique framework to compute accurate potential energy surfaces upon which nuclear dynamics takes place. Both electronic and nuclear degrees of freedom are fundamental ingredients to determine phase stability and structural properties, particularly in compounds bearing light elements such as hydrogen, strongly affected by nuclear quantum effects. In this talk, I will present some progress in combining quantum Monte Carlo with nuclear dynamics, via classical and path integral molecular dynamics, either by direct calculation of nuclear forces or by the derivation of machine learning potentials trained on QMC data [1]. I will discuss some applications to hydrogen [2], hydrides [3] and water clusters [4], where the quantum nature of both electrons and nuclei leads to original physics.

Contact : N. Laflorencie